HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 14.501 | 6.362 | 17.166 | 90.00 | 110.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.877 | 6.001 | 16.935 | 90.00 | 117.50 | 90.00 | -967.672 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 14.411 | 6.294 | 16.811 | 90.00 | 110.33 | 90.00 | -133758.561 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 14.471 | 6.349 | 17.138 | 90.00 | 111.00 | 90.00 | -961.957 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.862 | 6.021 | 17.095 | 90.00 | 118.35 | 90.00 | -967.652 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.681 | 6.224 | 16.820 | 90.00 | 112.22 | 90.00 | -133758.572 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.529 | 6.342 | 17.030 | 90.00 | 112.43 | 90.00 | -961.938 eV | 0.36% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.